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Release 22May 2022
NIST Standard Reference Database 101
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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at HF/6-31+G**

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.087 -0.443 5 13
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.349 -0.118 1 2
Si2 Silicon diatomic rSiSi 2.246   2.143 -0.103 1 2
LiO lithium oxide rLiO 1.688   1.614 -0.074 1 2
HNO3 Nitric acid rNO 1.406   1.333 -0.073 1 2
F2 Fluorine diatomic rFF 1.412   1.347 -0.065 1 2
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.181 -0.065 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.543 -0.053 2 5
As2 Arsenic diatomic rAs#As 2.103   2.055 -0.048 1 2
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.081 -0.045 3 7
NH2F monofluoroamine rNF 1.433   1.388 -0.045 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.597 -0.044 1 3
NS+ nitrogen sulfide cation rNS 1.440   1.396 -0.044 1 2
O2+ diatomic oxygen cation rOO 1.116   1.075 -0.041 1 2
C2H2O2 Ethanedial rCH 1.132   1.092 -0.040 1 3
O2 Oxygen diatomic rO=O 1.208   1.169 -0.038 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.614 -0.037 1 2
S2+ sulfur diatomic cation rS=S 1.825 ±0.010 1.788 -0.037 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.603 -0.037 1 2
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.293 -0.036 1 4
PN Phosphorus mononitride rP#N 1.491   1.455 -0.036 1 2
LiOH lithium hydroxide rOH 0.969   0.935 -0.035 1 3
P2 Phosphorus diatomic rP#P 1.893   1.859 -0.034 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.679 -0.034 1 4
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.334 -0.034 1 2
C4H4N2 1,3-Diazine rC:N 1.350   1.316 -0.034 3 5
SO+ sulfur monoxide cation rO=S 1.424   1.391 -0.033 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.721 -0.032 1 2
BN boron nitride rB=N 1.325   1.293 -0.032 1 2
BeO beryllium oxide rBe=O 1.331   1.300 -0.031 1 2
OCSe Carbonyl selenide rC=O 1.159   1.128 -0.031 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.645 -0.031 1 2
As4 Arsenic tetramer rAsAs 2.435   2.404 -0.031 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.667 -0.031 1 3
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.573 -0.030 1 3
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.291 -0.030 1 2
HS+ sulfur monohydride cation rSH 1.374   1.345 -0.030 1 2
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.081 -0.030 3 4
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.505 -0.029 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.745 -0.029 1 3
AsF5 Arsenic pentafluoride rAsF 1.711 ±0.005 1.682 -0.029 1 5
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.468 -0.029 1 2
HF+ hydrogen fluoride cation rHF 1.014   0.986 -0.028 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.089 -0.028 1 5
HSe Selenium monohydride rSeH 1.475 ±0.010 1.447 -0.028 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.088 -0.027 2 6
NO Nitric oxide rN=O 1.154 ±0.000 1.127 -0.027 1 2
HCCl Chloromethylene rCH 1.119 ±0.036 1.092 -0.027 1 3
C3H3NO Oxazole rCO 1.357 ±0.003 1.331 -0.026 1 2
ClCN chlorocyanogen rC#N 1.161   1.134 -0.026 2 3
C9H8 Indene rCC 1.415 ±0.170 1.389 -0.026 1 2
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.078 -0.026 1 7
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.140 -0.026 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.948 -0.026 1 2
FO Oxygen monofluoride rFO 1.354   1.329 -0.026 1 2
NO+ nitric oxide cation rN=O 1.066   1.040 -0.025 1 2
C4H8O2 Ethyl acetate rCH 1.105   1.080 -0.025 1 7
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.667 -0.025 1 2
HClO4 perchloric acid rOH 0.980   0.955 -0.025 3 6
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.269 -0.023 1 2
HO2 Hydroperoxy radical rOH 0.971   0.948 -0.023 1 3
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.230 -0.023 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.393 -0.022 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 1.990 -0.022 1 2
N3 azide radical rNN 1.181   1.159 -0.022 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.077 -0.022 1 6
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.737 -0.022 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.504 -0.021 1 2
HeH+ Helium hydride cation rHHe 0.790   0.769 -0.021 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.324 -0.021 2 3
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.442 -0.020 1 2
PO Phosphorus monoxide rP=O 1.476   1.456 -0.020 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.505 -0.020 1 3
N2 Nitrogen diatomic rN#N 1.098   1.078 -0.019 1 2
CH3CH2CHO Propanal rCH 1.103   1.084 -0.019 1 6
SSO Disulfur monoxide rS=O 1.456   1.437 -0.019 1 2
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.310 -0.019 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.000 -0.019 2 6
CH3NH2 methyl amine rCN 1.471 ±0.003 1.453 -0.018 1 2
AsF3 Arsenic trifluoride rAsF 1.706 ±0.002 1.688 -0.018 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.492 -0.018 1 2
CH3CH2CHO Propanal rCH 1.115   1.097 -0.018 3 10
CH2CO Ketene rC=O 1.162   1.144 -0.018 2 3
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.393 -0.018 1 2
CH3CHO Acetaldehyde rCH 1.114   1.096 -0.018 1 4
HBr+ hydrogen bromide cation rHBr 1.448   1.431 -0.018 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.097 -0.018 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.298 -0.018 1 3
CS carbon monosulfide rC#S 1.535   1.518 -0.017 1 2
BO boron monoxide rB=O 1.205   1.187 -0.017 1 2
NH4+ ammonium cation rHN 1.029 ±0.000 1.012 -0.017 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.163 -0.017 1 3
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.678 -0.017 1 3
OH- hydroxide anion rOH 0.964   0.947 -0.017 1 2
GeO Germanium monoxide rOGe 1.625   1.608 -0.017 1 2
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.328 -0.016 2 3
HO2 Hydroperoxy radical rOO 1.331   1.314 -0.016 1 2
C10H8 Azulene rC:C 1.414   1.398 -0.016 7 9
SO Sulfur monoxide rS=O 1.481   1.465 -0.016 1 2
SSO Disulfur monoxide rS=S 1.884   1.868 -0.016 2 3
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.537 -0.016 1 2
CBrClF2 Methane, bromochlorodifluoro- rCBr 1.932 ±0.004 1.917 -0.015 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.162 -0.015 1 2
C8H8 cubane rCH 1.097   1.082 -0.015 1 9
CH3CH2CHO Propanal rCH 1.105   1.090 -0.015 2 8
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.902 -0.015 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.876 -0.015 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.300 -0.015 1 2
PO- phosphorus monoxide anion rOP 1.540   1.525 -0.015 1 2
C3H3NO Oxazole rCO 1.370 ±0.002 1.355 -0.015 1 5
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.076 -0.015 1 2
B2H6 Diborane rBH 1.200   1.185 -0.015 1 5
CO Carbon monoxide rC#O 1.128 ±0.000 1.113 -0.015 1 2
DO Hydroxyl-d rDO 0.970   0.955 -0.015 1 2
H2O Water rOH 0.958 ±0.000 0.943 -0.015 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.902 -0.015 1 2
OH Hydroxyl radical rOH 0.970   0.955 -0.015 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.614 -0.015 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.210 -0.014 1 2
C4H4N2 1,3-Diazine rCH 1.087   1.073 -0.014 1 7
COBr2 Carbonic dibromide rC=O 1.172 ±0.003 1.158 -0.014 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.928 -0.014 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.178 -0.014 2 4
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.152 -0.014 2 3
H2CSe Selenoformaldehyde rHC 1.090   1.076 -0.014 1 3
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.078 -0.014 2 7
C2H2 Acetylene rC#C 1.203   1.189 -0.014 1 2
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.077 -0.014 3 9
CH3CH2OH Ethanol rCH 1.098   1.085 -0.013 1 6
HBr hydrogen bromide rHBr 1.414 ±0.000 1.401 -0.013 1 2
CH Methylidyne rCH 1.120   1.107 -0.013 1 2
NH Imidogen rNH 1.036   1.023 -0.013 1 2
C4H4N2 1,3-Diazine rCH 1.082   1.069 -0.013 2 8
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.408 -0.013 1 2
CH3NC methyl isocyanide rCH 1.094   1.081 -0.013 1 4
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.089 -0.013 1 6
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.085 -0.012 5 6
AsH3 Arsine rAsH 1.511 ±0.000 1.499 -0.012 1 2
C4H8O2 Ethyl acetate rC=O 1.203   1.191 -0.012 2 4
SiS silicon monosulfide rSiS 1.929 ±0.000 1.917 -0.012 1 2
C6H5OH phenol rCO 1.364   1.353 -0.011 1 7
CH3NO nitrosomethane rCH 1.094   1.083 -0.011 1 4
CH2CO Ketene rCH 1.083   1.071 -0.011 1 4
C6H5OH phenol rC:C 1.398   1.387 -0.011 1 2
BH Boron monohydride rBH 1.232   1.221 -0.011 1 2
NF nitrogen fluoride rNF 1.317   1.306 -0.011 1 2
CH3CH2CHO Propanal rCH 1.096   1.085 -0.011 1 5
SiHCl3 Trichlorosilane rSiH 1.464   1.453 -0.011 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.081 -0.010 2 5
CN Cyano radical rC#N 1.172   1.161 -0.010 1 2
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.075 -0.010 1 2
PH phosphorus monohydride rPH 1.422   1.412 -0.010 1 2
S2 Sulfur diatomic rS=S 1.889   1.879 -0.010 1 2
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.327 -0.010 3 5
C10H8 Azulene rC:C 1.405 ±0.001 1.395 -0.010 2 9
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.536 -0.010 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.494 -0.010 1 2
HS Mercapto radical rSH 1.341   1.331 -0.010 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.072 -0.010 1 4
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.089 -0.010 2 6
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.089 -0.010 1 6
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.319 -0.010 1 3
DS Mercapto-d rSD 1.341   1.331 -0.009 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.249 -0.009 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.576 -0.009 1 3
C4H4N2 1,3-Diazine rC:N 1.328   1.319 -0.009 2 6
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.091 -0.009 3 8
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.398 -0.009 2 3
CHONH2 formamide rNH 1.001   0.992 -0.009 3 6
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.587 -0.009 1 3
D2 Deuterium diatomic rDD 0.742   0.733 -0.009 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.085 -0.009 4 10
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.087 -0.009 1 5
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.084 -0.009 4 8
H2 Hydrogen diatomic rHH 0.741   0.733 -0.009 1 2
HD Deuterium hydride rDH 0.741   0.733 -0.009 1 2
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.073 -0.009 2 5
BeS beryllium sulfide rBe=S 1.742   1.733 -0.009 1 2
GeH germylidene rGeH 1.588   1.579 -0.009 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.342 -0.009 1 4
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.680 -0.009 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.266 -0.008 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.266 -0.008 1 2
C3H8 Propane rCH 1.096   1.088 -0.008 1 4
C10H8 Azulene rC:C 1.398   1.390 -0.008 1 3
C3H3NO Oxazole rCH 1.075 ±0.001 1.067 -0.008 2 6
C3H3NO Oxazole rCH 1.073 ±0.001 1.065 -0.008 5 8
C3H3NO Oxazole rCH 1.075 ±0.001 1.067 -0.008 4 7
C10H8 Azulene rCH 1.084   1.076 -0.008 4 14
CH3NO nitrosomethane rCH 1.092   1.084 -0.008 1 5
C4H8 cyclobutane rCH 1.093   1.086 -0.008 1 5
CF Fluoromethylidyne rCF 1.276   1.268 -0.008 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.084 -0.008 1 3
C2H2O2 Ethanedial rCC 1.526   1.518 -0.008 1 2
C4H4N2 1,3-Diazine rCH 1.079   1.071 -0.008 3 9
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.085 -0.007 4 11
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.407 -0.007 1 2
AsF5 Arsenic pentafluoride rAsF 1.656 ±0.004 1.649 -0.007 1 2
SiH3Cl chlorosilane rSiH 1.475   1.468 -0.007 1 3
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.085 -0.007 1 3
C6H5OH phenol rCH 1.082   1.075 -0.007 4 11
SiH3F monofluorosilane rSiH 1.476   1.469 -0.007 1 3
C3H6 Cyclopropane rCH 1.083   1.076 -0.007 1 4
C6H5OH phenol rCH 1.084   1.077 -0.007 2 9
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.083 -0.007 9 11
HS- mercapto anion rSH 1.343   1.337 -0.007 1 2
MgOH magnesium hydroxide rOH 0.940   0.933 -0.007 1 3
C10H8 Azulene rCH 1.080   1.073 -0.006 9 17
C4H8 cyclobutane rCH 1.091   1.085 -0.006 1 6
C3O2 Carbon suboxide rC=O 1.146   1.140 -0.006 2 4
CHONH2 formamide rNH 1.001   0.995 -0.006 3 5
C2H2 Acetylene rCH 1.063   1.057 -0.006 1 3
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.083 -0.006 9 10
PF5 Phosphorus pentafluoride rFP 1.577   1.572 -0.005 1 5
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.087 -0.005 3 6
C3H4 cyclopropene rCH 1.088   1.083 -0.005 1 6
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.079 -0.005 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.077 -0.005 1 3
SiH Silylidyne rSiH 1.520   1.515 -0.005 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.534 -0.005 1 5
BF Boron monofluoride rBF 1.267 ±0.000 1.262 -0.005 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.455 -0.005 1 2
BF3 Borane, trifluoro- rBF 1.307   1.302 -0.005 1 2
C2H2+ acetylene cation rCH 1.077 ±0.005 1.072 -0.005 1 3
C4H8O2 Ethyl acetate rCC 1.508   1.503 -0.005 1 2
C10H8 Azulene rCH 1.083   1.078 -0.005 5 15
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.732 -0.004 1 2
C3H4 cyclopropene rCH 1.072   1.068 -0.004 2 4
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.082 -0.004 1 5
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.153 -0.004 1 2
CH3CHO Acetaldehyde rCH 1.086   1.082 -0.004 2 5
SiH4 Silane rSiH 1.480 ±0.000 1.476 -0.004 1 2
BS boron sulfide rBS 1.609   1.605 -0.004 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.705 -0.004 1 3
CH2CHCH2CH3 1-Butene rCC 1.536   1.532 -0.004 1 2
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.058 -0.004 4 5
C10H8 Azulene rCH 1.081   1.077 -0.004 1 11
B2H6 Diborane rBH 1.320   1.316 -0.004 1 3
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.082 -0.003 2 4
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.423 -0.003 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.409 -0.003 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.074 -0.003 2 5
CH4 Methane rCH 1.087 ±0.001 1.084 -0.003 1 2
CH3CH2CHO Propanal rCC 1.509   1.506 -0.003 2 3
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.086 -0.003 4 10
AlS Aluminum sulfide rAlS 2.029   2.026 -0.003 1 2
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.083 -0.003 3 5
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.075 -0.003 3 8
CH3NH2 methyl amine rCH 1.093 ±0.000 1.090 -0.002 1 3
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.078 -0.002 1 2
C3H6 Cyclopropane rCC 1.501   1.499 -0.002 1 2
NH3BF3 Amminetrifluoroboron rBN 1.673   1.671 -0.002 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.086 -0.002 4 6
BH3 boron trihydride rBH 1.190   1.188 -0.002 1 2
SiH2F2 difluorosilane rSiH 1.462   1.459 -0.002 1 4
C4H8O2 Ethyl acetate rCC 1.515   1.513 -0.002 5 6
CH3CH2OH Ethanol rCH 1.088   1.086 -0.002 1 5
CH3CH2CH2CH3 Butane rCC 1.531   1.529 -0.002 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.086 -0.001 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.529 -0.001 1 2
C2H Ethynyl radical rC#C 1.217   1.216 0.000 1 2
C6H5OH phenol rCH 1.076   1.076 0.000 3 10
CH3CH2O Ethoxy radical rCH 1.085   1.085 0.000 1 5
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.510 0.000 2 3
C10H8 Azulene rC:C 1.484   1.484 0.000 7 8
CH3CH2O Ethoxy radical rCH 1.086   1.086 0.000 1 4
CH3CH2CHO Propanal rCC 1.523   1.524 0.001 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.535 0.001 1 2
CH3CH2O Ethoxy radical rCH 1.088   1.089 0.001 2 7
MgO magnesium oxide rMgO 1.749   1.750 0.001 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.769 0.002 1 4
ScH Scandium monohydride rScH 1.775 ±0.000 1.778 0.002 1 2
CH3CH2OH Ethanol rCH 1.086   1.088 0.002 2 8
SF Monosulfur monofluoride rSF 1.599   1.602 0.003 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.929 0.003 1 2
AlH aluminum monohydride rAlH 1.648   1.651 0.003 1 2
BeH beryllium monohydride rBeH 1.343   1.345 0.003 1 2
C2 Carbon diatomic rC=C 1.243   1.246 0.003 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.723 0.003 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.809 0.005 8 9
Cl2 Chlorine diatomic rClCl 1.988   1.993 0.005 1 2
Br2 Bromine diatomic rBrBr 2.281   2.286 0.005 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.736 0.005 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.101 0.005 1 2
GeF Germanium monofluoride rFGe 1.745   1.751 0.005 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.142 0.006 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.781 0.006 1 2
CaOH Calcium monohydroxide rOH 0.930 ±0.007 0.936 0.006 2 3
SiF4 Silicon tetrafluoride rSiF 1.554   1.560 0.006 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.065 0.006 1 3
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.672 0.007 1 2
C10H8 naphthalene rC:C 1.410   1.418 0.008 2 3
C5H8 Ethenylcyclopropane rCC 1.475   1.483 0.008 1 2
MgH+ magnesium monohydride cation rMgH 1.652   1.660 0.008 1 2
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.334 0.008 1 2
MgS magnesium sulfide rMgS 2.143   2.151 0.008 1 2
PF2 Phosphorus difluoride rPF 1.579   1.588 0.008 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.523 0.009 1 3
HSSSH trisulfane rSS 2.054 ±0.000 2.062 0.009 1 2
HCCl Chloromethylene rCCl 1.696 ±0.003 1.705 0.009 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.864 0.009 1 2
C3H5 Allyl radical rCH 1.069   1.078 0.009 1 2
C10H8 Azulene rC:C 1.377   1.387 0.010 5 7
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.657 0.010 1 2
SiH3F monofluorosilane rSiF 1.595   1.605 0.010 1 2
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.282 0.010 1 2
MgF Magnesium monofluoride rMgF 1.750   1.760 0.010 1 2
ClCN chlorocyanogen rCCl 1.629   1.639 0.010 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.575 0.011 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.511 0.011 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.505 0.012 2 3
CH3Br methyl bromide rCBr 1.934 ±0.000 1.946 0.012 1 2
C2H Ethynyl radical rCH 1.047   1.058 0.012 1 3
BeF Beryllium monofluoride rBeF 1.361   1.373 0.012 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.602 0.012 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.416 0.012 1 4
PF phosphorus monofluoride rFP 1.593   1.605 0.012 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.667 0.013 1 2
SiF silicon monofluoride rSiF 1.604   1.617 0.013 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.817 0.013 5 8
MgH magnesium monohydride rMgH 1.730   1.744 0.014 1 2
SiN Silicon nitride rSiN 1.575   1.589 0.014 1 2
MgOH magnesium hydroxide rMgO 1.767   1.782 0.015 1 2
LiOH lithium hydroxide rLiO 1.582   1.599 0.017 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.370 0.017 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.892 0.017 1 2
BeCl beryllium monochloride rBeCl 1.797   1.815 0.018 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.754 0.018 1 2
C3O2 Carbon suboxide rC=C 1.251   1.269 0.018 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.038 0.018 1 3
C5H8O Cyclopentanone rCC 1.504   1.522 0.018 2 3
SiH3Cl chlorosilane rSiCl 2.051   2.069 0.019 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.733 0.019 1 3
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.619 0.023 1 2
AlC Aluminum carbide rC=Al 1.955   1.980 0.025 1 2
CCl carbon monochloride rCCl 1.649   1.675 0.026 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.913 0.026 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.094 0.027 1 2
SCl sulfur monochloride rSCl 1.975   2.003 0.028 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.525 0.028 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.323 0.028 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.192 0.029 1 2
PCl phosphorus chloride rPCl 2.018   2.046 0.029 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.090 0.029 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.161 0.031 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.535 0.033 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.629 0.034 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.648 0.036 1 3
MgCl magnesium monochloride rMgCl 2.199   2.238 0.039 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.213 0.043 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.066 0.045 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.406 0.045 1 2
B2 Boron diatomic rBB 1.590   1.637 0.047 1 2
SiC silicon monocarbide rCSi 1.722   1.770 0.049 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.660 0.049 1 2
BrO Bromine monoxide rOBr 1.718   1.769 0.051 1 2
CP Carbon monophosphide rC#P 1.562   1.617 0.054 1 2
AlN Aluminum nitride rN#Al 1.786   1.844 0.057 1 2
PS phosphorus sulfide rP=S 1.900   1.962 0.062 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.140 0.063 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.513 0.065 5 6
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.334 0.069 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.822 0.077 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.320 0.078 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.258 0.086 1 2
AlO Aluminum monoxide rAlO 1.618   1.706 0.088 1 2
CuH Copper monohydride rCuH 1.463   1.560 0.098 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.072 0.105 1 2
KBr Potassium Bromide rKBr 2.821 ±0.000 2.930 0.109 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 2.122 0.120 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.787 0.121 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.175 0.124 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.101 0.125 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.433 0.132 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.734 0.140 1 2
Li2 Lithium diatomic rLiLi 2.673   2.815 0.142 1 2
CaCl calcium monochloride rClCa 2.437   2.589 0.153 1 2
CaO Calcium monoxide rOCa 1.822   2.025 0.203 1 2
Cu2 Copper diatomic rCuCu 2.220   2.428 0.208 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.287 0.247 1 3
C4H10O Methyl propyl ether rCH 1.099   1.393 0.294 1 2
381 molecules.